4-(cyclohexylmethyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 386257
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C19H33N3O3/c1-25-16-7-10-21(11-8-16)18(23)13-17-19(24)20-9-12-22(17)14-15-5-3-2-4-6-15/h15-17H,2-14H2,1H3,(H,20,24)
• InChIKey: BIAVEWMMABQUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.282634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6183532
• LogD (pH = 7.4): 0.08491522
• Log P: 0.5561925
• 摩尔折射率: 97.188 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4